Na2YCl5
Alexandria ALEXAlex-ID: agm018523372 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_2315_spg15
Na3YCl6 YCl3
2024-12-05 11:14:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018523372).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm018523372
data_agm018523372
_cell_length_a 7.85633
_cell_length_b 7.85633
_cell_length_c 9.83730
_cell_angle_alpha 71.06097
_cell_angle_beta 108.93903
_cell_angle_gamma 126.35293
_cell_volume 455.52033
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.60846 0.35162 0.71739 1.00000
Na2 Na 0.39154 0.64838 0.28261 1.00000
Na3 Na 0.64838 0.39154 0.21739 1.00000
Na4 Na 0.35162 0.60846 0.78261 1.00000
Y1 Y 0.00000 0.00000 0.50000 1.00000
Y2 Y 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.39875 0.24262 0.94957 1.00000
Cl2 Cl 0.32077 0.95462 0.63754 1.00000
Cl3 Cl 0.60125 0.75738 0.05043 1.00000
Cl4 Cl 0.75738 0.60125 0.44957 1.00000
Cl5 Cl 0.04538 0.67923 0.13754 1.00000
Cl6 Cl 0.24262 0.39875 0.55043 1.00000
Cl7 Cl 0.95462 0.32077 0.86246 1.00000
Cl8 Cl 0.67923 0.04538 0.36246 1.00000
Cl9 Cl 0.17122 0.17122 0.25000 1.00000
Cl10 Cl 0.82878 0.82878 0.75000 1.00000
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